SEARCH · Search NASA

Results for “design development”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 217 records · Page 12

All sources NASA NTRS DOE OSTI

DOE OSTI2025

An energetic link between order and strength in metals: A nanocrystalline strength limit in high-entropy alloys and intermetallic compounds

The metallurgy and materials communities have long understood and exploited fundamental links between chemical and structural ordering in metallic solids to tailor their mechanical properties. We extend these ideas to include prediction of the nanocrystalline strength limit in high-entropy alloys and intermetallic compounds, where a breakdown occurs in the classical Hall-Petch strengthening behavior. The highest reported strength achievable through alloying has rapidly climbed and given rise to new classifications of materials with extraordinary properties, with a notable case being nanocrystalline metals. High-entropy alloys (chemically disordered, concentrated solid solutions) and intermetallic compounds are two boundary cases of how tailored order can be used to manipulate mechanical behavior. Here, we show that the complex electronic-structure mechanisms governing the peak strength of alloys and pure metals can be reduced to a few physically meaningful parameters based on their atomic arrangements and used – with no fitting parameters – to predict the maximum strength of these materials. This includes a generalized energy-based accounting for the degree of structural and chemical ordering that allows for rapid and reasonably accurate prediction of peak strength (validated in the nanocrystalline limit) as a function of temperature. Predictions of maximum strength based on the activation energy (with all materials properties derived from DFT calculations or experiments) for a stress-driven transition to an amorphous state is shown to accurately describe the breakdown in Hall-Petch behavior at the smallest crystallite sizes for pure metals, intermetallic compounds, high-entropy alloys, and metallic glasses. Further, this activation energy is also shown to be directly proportional to interstitial electronic charge density, which is a good predictor of ductility, stiffness (moduli), and phase stability in high-entropy alloys and solid metals generally. The proposed framework suggests the possibility of coupling ordering and intrinsic strength to mechanisms like dislocation nucleation, hydrogen embrittlement, and transport properties, such as through correlations between the activation energies for amorphization with stacking-fault and grain boundary energies. It additionally opens the prospect for greatly accelerated structural materials design and development to address materials challenges limiting more sustainable and efficient use of energy.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Experimental investigation on heat transfer performance of drain water heat recovery heat exchangers

Water heating accounts for 18 % of residential energy consumption, and a substantial portion of this energy can be recovered through drain water heat recovery systems. Here, this paper investigates the heat transfer performance of drain water heat recovery heat exchangers. Two heat exchanger configurations were studied: vertical (gravity film exchanger) and horizontal. The heat recovery performance of the exchangers was quantified using sensible effectiveness and characteristic curves following the ε-NTU approach. Depending on the flow conditions, heat exchangers with a vertical configuration offered higher heat transfer effectiveness compared with the horizontal configuration under similar operating conditions. Furthermore, the results showed that properly designed and sized heat exchangers can effectively recover considerable amounts of waste heat from drains, depending on flow rates. Additionally, in the vertical heat exchanger configuration, low flow rates result in partially wet conditions, resulting in lower heat transfer effectiveness. Therefore, two distributor configurations are proposed to improve the heat transfer performance of vertically configured heat exchangers at low flow rates. The proposed distributor configurations and data presented in this paper will be useful in the design and development of drain water heat recovery systems in building applications.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

Total cost of ownership of vehicle electrification and fuel switching options for light-duty and heavy-duty vehicles

Projecting the transition from combustion engines to battery-based powertrains is complex becuase it involves numerous interdependent decisions. This study estimates total cost of ownership (TCO) to assess the economic viability of powertrain electrification, focusing exclusively on advances in vehicle and fuel technologies. Under two bounding technology-progress scenarios, we develop vehicle designs and fuel cost trajectories, which serve as inputs to TCO projections for selected classes from 2021 to 2050. We analyzed a small sport utility vehicle (SUV) to represent the light-duty vehicle (LDV) sector, and four medium- and heavy-duty vehicle (MHDV) classes: Class 6 box delivery, Class 8 drayage, Class 8 long-haul, and Class 8 transit bus. For each class, we compared the TCO of battery electric vehicles (BEVs) and fuel cell hybrid electric vehicles (FCHEVs) against conventional internal combustion engine vehicles (ICEVs). The results show that modern ICEVs generally have lower TCO; however, BEVs and FCHEVs could match or have lower TCOs than ICEVs over time, depending on technological progress. In LDVs, BEV300 is projected to deliver the lowest TCO by 2050, particularly under the high-progress scenario. In MHDVs, both BEVs and FCHEVs could become more cost-competitive than ICEVs by 2050 in the high-progress case. Beyond these results, the findings suggest further investigation is warranted for BEV charging infrastructure, FCHEV hydrogen refueling infrastructure, and MHDV charging strategies. In conclusion, these factors could reduce the fuel-cost share of TCO and enhance the competitiveness of BEVs and FCHEVs relative to ICEVs.

Battery electric vehicle↗

DOE OSTI2025

Solid oxide electrolysis cell and stack testing best practices

Solid oxide electrolyzer (SOE) technology is an emerging method for hydrogen production, noted for its superior electrical efficiency. Despite the significant progress made in recent years, the broad development of SOE technology is often constrained by the necessary and extensive "skill of the craft" required to successfully test simple single cell test articles. This may be linked to the dearth of practical and pragmatic guidance within the literature for safe, reliable, and performant test equipment and test procedures. Researchers at the Idaho National Laboratory (INL) have been actively testing SOEs ranging from button cells to stacks up to 500 kW, in collaboration with industry and other national laboratories. Based on operational experience, INL has developed system design procedures that ensure safe and reliable operation of SOE systems with the level of support required for each test. This paper presents key aspects of SOE stack and system testing, including safe design procedures, balance of plant components design, and specific implementations at INL. Practical design details of reactants, heat, and power management are presented along with lessons learned from the SOE test facility operations at INL.

08 HYDROGEN↗

DOE OSTI2025

High entropy alloys as catalysts: A focused review

A brief literature review of recent experimental and computational efforts on the use of high entropy alloys (HEAs) as catalysts is presented, while also sharing some perspectives and future insights. To fully broach the vast compositional possibilities of HEA materials, integrating computational modeling with high-throughput experimental synthesis and validation is necessary to accelerate their design and development. Once identified, specific HEAs can be a class of materials for the next generation of catalysts when addressing global challenges related to energy independence, commodity chemical production, environmental remediation, abating emissions, and modernized domestic supply chain resilience.

42 - ENGINEERING↗

DOE OSTI2025

Surface Carboxylate Sensitivity to Electron and Hole Relaxation in Photoexcited Cadmium Sulfide Nanocrystals

Understanding how passivating surface ligands couple to excitonic states in nanocrystal photocatalysts is crucial for controlling nonradiative relaxation pathways which compete with interfacial charge transfer. Here, we report femtosecond transient infrared (IR) spectroscopy to resolve ∼100 fs ligand-exciton coupling between 1S exciton states in oleate-capped cadmium sulfide (CdS) nanocrystals and vibrational modes of surface carboxylates. Differential mid-IR spectra show distinct negative amplitude and positive photoinduced absorption signals at ∼1540 cm –1 (carboxylate asymmetric stretch) and ∼1440 cm –1 (carboxylate symmetric stretch), respectively. Fluence-dependent transient IR measurements reveal that the symmetric stretch is uniquely sensitive to picosecond Auger recombination, while the asymmetric stretch shows no analogous decay. Our results provide direct measurement of femtosecond ligand-exciton coupling in CdS nanocrystals and demonstrate how surface-bound carboxylate ligands serve as carrier-specific reporters of nanocrystal photophysics. Furthermore, these findings offer critical insights for designing and developing predictive models for ligand-mediated strategies in next-generation nanocrystal photocatalysts.

Cadmium sulfide↗

DOE OSTI2026

Direct Determination of 3C/4H Silicon Carbide Heterophase Interfaces by Electron Ptychography

Silicon carbide is a technologically relevant material that can exist in various structural polymorphs, each with its own electronic properties. Through the controlled growth of abrupt interfaces between the polymorphs, systems with emergent properties arise from differences in local bonding and stacking sequences. Determining the structure of these interfaces provides important insights into predicting and ultimately controlling their properties. Here, in this study, we use multislice electron ptychography (MEP) to qualitatively and quantitatively analyze interfaces between 3C and 4H silicon carbide in three dimensions. Two distinct interfaces are investigated: a coherent interface between $(1\bar{1}1)$ (3C) and $(0001)$ (4H) , and an incoherent interface between $(1\bar{1}2)$ (3C) and $(1\bar{1}00)$ (4H) . At the coherent interface, MEP enables direct quantification of a sharp boundary with an inclined step, whereas at the incoherent interface, local atomic displacements are determined along dislocation cores. By quantifying the spatial distribution and atomic-scale structure of these interfaces in three dimensions, this study provides insight into the complexity of silicon carbide heteropolytype interfaces, paving the way for theoretical modeling and the development of design rules to achieve desired properties.

heterophase interface↗

DOE OSTI2024

Self-Assembling and Pore-Forming Peptoids as Antimicrobial Biomaterials

Bacterial infections have been a serious threat to mankind throughout history. Natural antimicrobial peptides (AMPs) and their membrane-disruption mechanism have generated an immense interest in the design and development of synthetic mimetics that could overcome the intrinsic drawbacks of AMPs, such as their susceptibility to proteolytic degradation. Herein, by exploiting the self-assembly and pore-forming capabilities of sequence-defined peptoids, we discovered a new family of low molecular weight peptoid antibiotics that exhibit excellent broad-spectrum activity and high selectivity toward a panel of clinically significant Gram-positive and Gram-negative bacterial strains, including vancomycin-resistant E. faecalis (VREF), methicillin-resistant S. aureus (MRSA), methicillin-resistant S. epidermidis (MRSE), E. coli, P. aeruginosa, and K. pneumoniae. Tuning peptoid sidechain chemistry and structure enabled us to tune the efficacy of antimicrobial activity. Mechanistic studies using Transmission Electron Microscopy (TEM), bacterial membrane depolarization and lysis, and time-kill kinetics assays along with molecular dynamics simulations reveal that these peptoids kill both Gram-positive and Gram-negative bacteria through a membrane-disruption mechanism. In conclusion, these robust and biocompatible peptoid-based antibiotics can provide a valuable tool for combating the emerging drug resistance.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Tailoring-Orientated Deposition of Li 2 S for Extreme Fast-Charging Lithium–Sulfur Batteries

Precipitation/dissolution of insulating Li 2 S has long been recognized as the rate-determining step in lithium-sulfur (Li-S) batteries, which dramatically undermines sulfur utilization at elevated charging rates. Herein, we present an orientated Li 2 S deposition strategy to achieve extreme fast charging (XFC, ≤15 min) through synergistic control of porosity, electronic conductivity, and anchoring sites of electrode substrate. Via magnesiothermic reduction of a zeolitic imidazolate framework, a nitrogen-doped and hierarchical porous carbon with highly graphitic phase was developed. This design effectively reduces interfacial resistance and ensures efficient sequestration of polysulfides during deposition, leading to (110)-preferred growth of Li 2 S nanocrystalline between (002)-dominated graphitic layers. Our approach directs an alternative Li 2 S deposition pathway to the commonly reported lateral growth and 3D thickening growth mode, ameliorating the electrode passivation. Therefore, a Li-S cell capable of charging/discharging at 5C (12 min) while maintaining excellent cycling stability (82% capacity retention) for 1000 cycles is demonstrated. In conclusion, even under high S loading (8.3 mg cm -2 ) and low electrolyte/sulfur ratio (3.8 mL mg -1 ), the sulfur cathode still delivers a high areal capacity of >7 mAh cm -2 for 80 cycles.

25 ENERGY STORAGE↗

DOE OSTI2024

Estimating Uncertainty in Simulated ENSO Statistics

Abstract Large ensembles of model simulations are frequently used to reduce the impact of internal variability when evaluating climate models and assessing climate change induced trends. However, the optimal number of ensemble members required to distinguish model biases and climate change signals from internal variability varies across models and metrics. Here we analyze the mean, variance and skewness of precipitation and sea surface temperature in the eastern equatorial Pacific region often used to describe the El Niño–Southern Oscillation (ENSO), obtained from large ensembles of Coupled model intercomparison project phase 6 climate simulations. Leveraging established statistical theory, we develop and assess equations to estimate, a priori, the ensemble size or simulation length required to limit sampling‐based uncertainties in ENSO statistics to within a desired tolerance. Our results confirm that the uncertainty of these statistics decreases with the square root of the time series length and/or ensemble size. Moreover, we demonstrate that uncertainties of these statistics are generally comparable when computed using either pre‐industrial control or historical runs. This suggests that pre‐industrial runs can sometimes be used to estimate the expected uncertainty of statistics computed from an existing historical member or ensemble, and the number of simulation years (run duration and/or ensemble size) required to adequately characterize the statistic. This advance allows us to use existing simulations (e.g., control runs that are performed during model development) to design ensembles that can sufficiently limit diagnostic uncertainties arising from simulated internal variability. These results may well be applicable to variables and regions beyond ENSO.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Developmental assembly of multi-component polymer systems through interconnected synthetic gene networks in vitro

Abstract Living cells regulate the dynamics of developmental events through interconnected signaling systems that activate and deactivate inert precursors. This suggests that similarly, synthetic biomaterials could be designed to develop over time by using chemical reaction networks to regulate the availability of assembling components. Here we demonstrate how the sequential activation or deactivation of distinct DNA building blocks can be modularly coordinated to form distinct populations of self-assembling polymers using a transcriptional signaling cascade of synthetic genes. Our building blocks are DNA tiles that polymerize into nanotubes, and whose assembly can be controlled by RNA molecules produced by synthetic genes that target the tile interaction domains. To achieve different RNA production rates, we use a strategy based on promoter “nicking” and strand displacement. By changing the way the genes are cascaded and the RNA levels, we demonstrate that we can obtain spatially and temporally different outcomes in nanotube assembly, including random DNA polymers, block polymers, and as well as distinct autonomous formation and dissolution of distinct polymer populations. Our work demonstrates a way to construct autonomous supramolecular materials whose properties depend on the timing of molecular instructions for self-assembly, and can be immediately extended to a variety of other nucleic acid circuits and assemblies.

Science & Technology - Other Topics↗

DOE OSTI2025

Unconventional nonlinear Hall effects in twisted multilayer 2D materials

We present the first investigation of unusual nonlinear Hall effects in twisted multilayer 2D materials. Contrary to expectations, our study shows that these nonlinear effects are not merely extensions of their monolayer counterparts. Instead, we find that stacking order and pairwise interactions between neighboring layers, mediated by Berry curvatures, play a pivotal role in shaping their collective nonlinear optical response. By combining large-scale Real-Time Time-Dependent Density Functional Theory (RT-TDDFT) simulations with model Hamiltonian analyses, we demonstrate a remarkable second-harmonic transverse response in hexagonal boron nitride four-layers, even in cases where the total Berry curvature cancels out. Furthermore, our symmetry analysis of the layered structures provides a simplified framework for predicting nonlinear responses in multilayer materials in general. Our investigation challenges the prevailing understanding of nonlinear optical responses in layered materials and opens new avenues for the design and development of advanced materials with tailored optical properties.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Data Placement Optimization for ATLAS in a Multi-Tiered Storage System within a Data Center

Scientific experiments and computations, especially in High Energy Physics, are generating and accumulating data at an unprecedented rate. Effectively managing this vast volume of data while ensuring efficient data analysis poses a significant challenge for data centers, which must integrate various storage technologies. This paper proposes addressing this challenge by designing and developing a precise data popularity prediction model utilizing state-of-theart AI/ML techniques. This model is crafted from the analysis of ATLAS data and access patterns. It enables us to migrate infrequently accessed data to more economical storage media, such as tape drives, while storing frequently accessed data on faster yet costlier storage media like HDD or SSD. This strategic approach ensures data is placed optimally into the appropriate storage classes, thereby maximizing storage capacity while minimizing data access latency for end-users. Furthermore, the paper includes a performance evaluation of the prediction model using various key metrics such as F1 score, accuracy, precision and recall. Finally, we present a prototype use case, leveraging real-world file access data to assess the model’s impact on performance.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Compositionally complex carbide ceramics: A perspective on irradiation damage

Extensive experimental and computational studies have demonstrated outstanding physical and chemical properties of the novel materials of compositionally complex carbides (CCCs), enabling their promising applications in advanced fission and fusion energy systems. This perspective provides a comprehensive overview of radiation damage behavior reported in the literature to understand the fundamental mechanisms related to the impact of multi-principal metal components on phase stability, irradiation-induced defect clusters, irradiation hardening, and thermal conductivity of compositionally complex carbides. Several future research directions are recommended to critically evaluate the feasibility of designing and developing new ceramic materials for extreme environments using the transformative “multi-principal component” concept. Compared to the existing materials for nuclear applications including stainless steels, nickel alloys, ZrC, SiC, and potentially high-entropy alloys, as well as certain other compositionally complex ceramic families. CCCs appear to be more resistant to amorphization, growth of irradiation defect clusters, and void swelling.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Structural characterization of influenza group 1 chimeric hemagglutinins as broad vaccine immunogens

Chimeric hemagglutinins (cHA) appear to be promising for the design and development of universal influenza vaccines. Influenza A group 1 cHAs, cH5/1, cH8/1, and cH11/1, comprising an H1 stem attached to either an H5, H8, or H11 globular head, have been used sequentially as vaccine immunogens in human clinical trials and induced high levels of broadly protective antibodies. Using X-ray crystallography and negative-stain electron microscopy, we determined structures of cH5/1, cH8/1, and cH11/1 HAs in their apo (unliganded) and antibody Fab-bound states. Stem-reactive antibodies 3E1 and 31.b.09 recognize their cognate epitopes in cH5/1, cH8/1, and cH11/1 HAs. However, with cH5/1, the head domains are rotated by 35 to 45° around the threefold axis of the HA trimer compared to native HA with a more splayed-open conformation at the stem base. cH11/1 with 3E1 is structurally more native-like but resembles cH5/1 with 31.b.09, whereas cH8/1 with 31.b.09 exhibited a range of closed-to-open stem configurations with some separation of head and stem domains. Furthermore, all of these group 1 cHAs effectively bound a broad head trimer interface antibody and other broad stem antibodies. Thus, the cHAs exhibit structural plasticity without compromising the stem and head trimer interface epitopes for elicitation of influenza A group 1 cross-reactive antibodies.

Science & Technology - Other Topics↗

DOE OSTI2025

OpenFAST simulation of floating wind turbines with large heading change

Previous versions of OpenFAST, the physics-based wind turbine engineering and design tool developed by the National Renewable Energy Laboratory, were limited to small rotations of the floating platform. This prevented OpenFAST from being used to simulate important events, such as the loss of a mooring line, or specific floater concepts that might experience large platform yaw motion. To overcome this limitation, we modify the structural dynamics and hydrodynamics modules of OpenFAST to allow unrestricted platform yaw motion. We apply the improved version of OpenFAST to simulate the drifting of a floating wind turbine system after the loss of a mooring line. The results, including both global motion and the internal structural loads at selected locations, appear credible and consistent with expectations.

17 WIND ENERGY↗

DOE OSTI2025

Quantum chemically calculated Abraham parameters for quantifying and predicting polymer hydrophobicity

The leakage and accumulation of plastic in the environment is a significant and growing problem with numerous detrimental impacts and has led to a push toward the design and development of more environmentally benign materials. To this end, we have developed a quantum chemistry-based model for predicting the mobility of polymer materials from molecular structure. Hydrophobicity is used as a surrogate for mobility given that hydrophobic interactions drive much of the partitioning of contaminants in and out of various environmentally relevant compartments. To model polymer hydrophobicity, we adjusted a previously developed Quantum Chemically Calculated Abraham Parameter model to calculate Abraham parameters of small molecules from molecular structure information. The resulting model predicted the octanol-water partition coefficient (K OW ) of polymer repeating units with a root mean square error (RMSE) of 0.48 (log scale). Additionally, the hydrophobicity of high molecular weight polymer materials was captured through solubility parameters and Nile red staining experiments from the literature and predicted with RMSEs of 1.21 (J/cc) 0.5 and 3.42 nm, respectively. Finally, to test the environmental applicability of the model, the relative adsorption capacity of three polymers was predicted and used to unify sorption isotherms across multiple sorbates and polymer sorbents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Precision Local Burnup Assessment Through Dynamic Peak Fitting in Atom Probe Tomography for Depleted, Enriched, and Irradiated Metallic and Ceramic Fuels

Abstract Burnup estimation in nuclear fuels is vital for evaluating fuel performance, transportation, and safe fuel storage. Accurate assessments of burnup from service period and spent fuels involve tracking the consumption of fissile isotopes of uranium (U) offering a direct insight into energy changes within the fuels especially for thermal spectrum reactors. In current approach, mass spectroscopic technique in atom probe tomography (APT) is utilized for accurate quantification of U isotopes. Quantification of U peaks in mass spectrum is performed on asymmetric shapes due to delayed signals, known as thermal tails, particularly for poorly conducting samples analyzed in laser mode. In this study, we introduce a novel quantification tool for isotopic analysis from APT datasets by developing a fitting algorithm based on shapes of the peaks. A MATLAB-based dynamic peak fitting toolbox is developed and designed to adapt to various peak shapes, ensuring accurate quantification of U isotopes. The effectiveness of this approach is demonstrated in standard Ni-Cr sample, depleted and enriched U samples, and U-based fuels with different burnup levels. The viability of this approach for isotopic quantification is demonstrated on both metallic and ceramic fuels.

Burnup↗